2-(Hydroxyethyl)-7-(2-hydroxy-3-isopropylaminopropoxy)benzofuran
Basic information
- CAS
55636-92-5- Standard SMILES
CC(C)NCC(O)COc1cccc2cc(C(C)O)oc12- InChIKey
SOBIXRUSPZTLPQ-UHFFFAOYSA-N- Molecular formula
- C16H23NO4
- Average molar mass
- 293.36 g/mol
- Monoisotopic mass
- 293.16270821
Overview
befunolol metabolite; structure given in first source
Names & identifiers
- Preferred name
- 2-(Hydroxyethyl)-7-(2-hydroxy-3-isopropylaminopropoxy)benzofuran
- IUPAC
- 1-[[2-(1-hydroxyethyl)-1-benzofuran-7-yl]oxy]-3-(propan-2-ylamino)propan-2-ol
- English name
- 2-(hydroxyethyl)-7-(2-hydroxy-3-isopropylaminopropoxy)benzofuran
- Molecular formula
- C16H23NO4
- Molecular weight
- 293.36
Names & synonyms
55636-92-5M1-befunololRefChem:847412-(Hydroxyethyl)-7-(2-hydroxy-3-isopropylaminopropoxy)benzofuran1-((2-(1-Hydroxyethyl)benzofuran-7-yl)oxy)-3-(isopropylamino)propan-2-ol1-[[2-(1-hydroxyethyl)-1-benzofuran-7-yl]oxy]-3-(propan-2-ylamino)propan-2-ol1-{[2-(1-Hydroxyethyl)-1-benzofuran-7-yl]oxy}-3-[(propan-2-yl)amino]propan-2-olBRN 3617665DTXSID609709772-(1-Hydroxyethyl)-7-(2-hydroxy-3-isopropylaminopropoxy)benzofuranMFCD01660003AKOS024260293
Show more names
2-(1-HYDROXYETHYL)-7-(2-HYDROXY-3-ISO-PROPYLAMINOPROPOXY)BENZOFURAN1-{[2-(1-hydroxyethyl)-1-benzofuran-7-yl]oxy}-3-(propan-2-ylamino)propan-2-ol2-Benzofuranmethanol, 7-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-α-methyl-
2-BENZOFURANMETHANOL, 7-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)-alpha-METHYL-AS-72885A10728F8130862-(hydroxyethyl)-7-(2-hydroxy-3-isopropylaminopropoxy)benzo[b]furan1-[2-(1-hydroxyethyl)benzofuran-7-yl]oxy-3-(isopropylamino)propan-2-ol
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 74.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 313
Physicochemical properties
- Boiling point
- 435.21 °C · 435.21°C (rough estimate)
- Density
- 1.0843 · 1.0843 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- pka
- 13.8 · 13.80±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
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Compound notes
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